Title: | bialaphos_CONF37_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293319 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C11H22N3O6P |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
P1 | C13 | 1.810597 |
P1 | C16 | 1.794839 |
P1 | O2 | 1.613977 |
P1 | O3 | 1.506264 |
O2 | H39 | 0.975636 |
O4 | C14 | 1.224984 |
O5 | C17 | 1.224261 |
O6 | C21 | 1.317548 |
O6 | H43 | 0.971036 |
O7 | C21 | 1.211206 |
N8 | C15 | 1.440415 |
N8 | C14 | 1.341832 |
N8 | H28 | 1.009299 |
N9 | C12 | 1.455302 |
N9 | H33 | 1.014018 |
N9 | H32 | 1.013045 |
N10 | C19 | 1.440673 |
N10 | C17 | 1.341579 |
N10 | H38 | 1.019527 |
C11 | C12 | 1.530992 |
C11 | C13 | 1.528249 |
C11 | H22 | 1.093442 |
C11 | H23 | 1.093136 |
C12 | C14 | 1.522309 |
C12 | H24 | 1.091607 |
C13 | H25 | 1.094371 |
C13 | H26 | 1.092974 |
C15 | C17 | 1.528748 |
C15 | C18 | 1.525547 |
C15 | H27 | 1.090605 |
C16 | H29 | 1.090797 |
C16 | H31 | 1.090235 |
C16 | H30 | 1.089725 |
C18 | H35 | 1.091686 |
C18 | H34 | 1.089835 |
C18 | H36 | 1.088677 |
C19 | C20 | 1.528653 |
C19 | C21 | 1.516296 |
C19 | H37 | 1.090166 |
C20 | H41 | 1.089726 |
C20 | H42 | 1.089550 |
C20 | H40 | 1.089472 |
CPCM Dielectric | -0.05931798Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
P | 2.1200 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1389.73366528 | Eh |
Nuclear Repulsion | 2135.52709805 | Eh |
Electronic Energy | -3525.26076333 | Eh |
One Electron Energy | -6153.01526580 | Eh |
Two Electron Energy | 2627.75450247 | Eh |
Potential Energy | -2774.15836148 | Eh |
Kinetic Energy | 1384.42469620 | Eh |
Virial Ratio | 2.00383478 | |
Dispersion correction | -0.026715851 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 2.76642 | 0.38380 | 3.15022 |
y | -7.56909 | 7.72972 | 0.16063 |
z | 9.19969 | -7.77824 | 1.42145 |
μ [Debye] | 8.79411 |
Total Energy | -1389.73366528 | Eh |
CPCM Dielectric | -0.05931798 | Eh |
Nuclear Repulsion | 2135.52709805 | Eh |
Dispersion correction | -0.026715851 | Eh |